Theoretical study of the NO, NO2, CO, SO2, and NH3 adsorptions on multi-diameter single-wall MoS2 nanotube

Abstract

On the basis of first-principles calculations, the ability of a single-wall MoS2 nanotube to detect NO, NO2, CO, SO2, and NH3 gas molecules is studied. The most stable adsorption configurations, adsorption energies, and charge transfers are calculated. Among these gas molecules, the NO molecule has the biggest interaction with the MoS2 nanotube. The adsorption energy of NO on the nanotube is 129.3 meV, which is almost double compared to that for the monolayer (74.4 meV). The charge density difference calculation shows that all the molecules on the MoS2 nanotube act as electron acceptors except NH3. The charge transfer between NO and the nanotube is still one order of magnitude higher than that for the monolayer. Compared with the results for these molecules adsorbed on the MoS2 monolayer, the nanotube is more sensitive, especially for the NO molecule. Moreover, a comparative study of MoS2 nanotubes with different diameters (curvatures) indicates that the NO adsorption capability of the outer surface decreases on the increasing radius. It is predicted that the MoS2 nanotube with a smaller diameter should increase the stability and sensitivity of MoS2-based field-effect-transistor (FET) sensors.